pyrene-1,6-dithiol

C16H10S2 — CID 57191406

IUPACpyrene-1,6-dithiol
SMILESSc1ccc2ccc3c(S)ccc4ccc1c2c43
InChIInChI=1S/C16H10S2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H
InChIKeyIAPGMJRAFIBTIB-UHFFFAOYSA-N
MW266.39 g/mol
LogP5.16
Rot. Bonds

About pyrene-1,6-dithiol

pyrene-1,6-dithiol (PubChem CID 57191406) has the molecular formula C16H10S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is pyrene-1,6-dithiol.

Molecular Properties

Compound Namepyrene-1,6-dithiol
PubChem CID57191406
Molecular FormulaC16H10S2
Molecular Weight266.39 g/mol
Exact Mass266.02
IUPAC Namepyrene-1,6-dithiol
SMILESSc1ccc2ccc3c(S)ccc4ccc1c2c43
InChIInChI=1S/C16H10S2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H
InChIKeyIAPGMJRAFIBTIB-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 58915622
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
7-aminonaphthalene-1-thiol
CID 4713131
6-aminonaphthalene-1-thiol;7-aminonaphthalene-1-thiol
CID 67419716
benzo[e]pyrene
CID 9128
1,8-dibromopyrene
CID 158350573
coronene
CID 9115
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
pyren-1-amine
CID 15352
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
5,6,7,8-tetrachloropyrene-4-thiol
CID 167515635
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443

Frequently Asked Questions

What is the IUPAC name of pyrene-1,6-dithiol?
The IUPAC name of pyrene-1,6-dithiol (CID 57191406) is pyrene-1,6-dithiol.
What is the SMILES notation for pyrene-1,6-dithiol?
The canonical SMILES for pyrene-1,6-dithiol is Sc1ccc2ccc3c(S)ccc4ccc1c2c43.
What is the InChIKey of pyrene-1,6-dithiol?
The InChIKey is IAPGMJRAFIBTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10S2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H.
What are the key properties of pyrene-1,6-dithiol?
pyrene-1,6-dithiol has a molecular weight of 266.39 g/mol, XLogP of 5.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-1,6-dithiol is sourced from PubChem (CID 57191406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).